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  • installation instructions

  • installation instructions


  • installation instructions
  • Installed programs:

  • pythonsh: a shell to run the self-contained python 2.7 interpreter shipped with MGLTools2.
  • pmv : a general purpose molecular visualization program.
  • agfr : a command line program for computing grids and translational points for AutoDockFR.
  • adfr : a command line program for running AutoDockFR to dock flexible ligands into receptors with specific flexibility.
  • autosite: a command line program for running AutoSite to identify and characterizez binding pockets in proteins.
  • agfrgui : a graphical user interface for agfr.
  • about : a command line program for inspecting target files (.trg) generated by agfr, and docking result object files (.dro) generated by adfr.

  • Tutorials:

  • Dowload and unzip the data for the tutorials. This will create a folder called AGFR_ADFR_Tutorial
  • Use Case 1: rigid receptor

    Use Case 2: receptor with flexible side chains

    Use Case 3: covalent ligand with rigid receptor

    Use Case 4: covalent ligand with receptor with flexible side chains

    Copyright  Sanner Laboratory and TSRI 2016